| General Information | |
|---|---|
| ZINC ID | ZINC000045299551 |
| Molecular Weight (Da) | 288 |
| SMILES | Clc1ccc(-c2ccc(N3CCCCCC3)nc2)nc1 |
| Molecular Formula | C16Cl1N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.797 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 4.217 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 29.02 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | + |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.97728949 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3 |
| Xlogp3 | 3.73 |
| Wlogp | 3.8 |
| Mlogp | 2.83 |
| Silicos-it log p | 3.85 |
| Consensus log p | 3.44 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 1.49E-02 |
| Esol solubility (mol/l) | 5.17E-05 |
| Esol class | Moderately |
| Ali log s | -4.03 |
| Ali solubility (mg/ml) | 2.68E-02 |
| Ali solubility (mol/l) | 9.31E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.78 |
| Silicos-it solubility (mg/ml) | 4.74E-04 |
| Silicos-it solubility (mol/l) | 1.65E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.303 |
| Logd | 3.835 |
| Logp | 4.927 |
| F (20%) | 0.01 |
| F (30%) | 0.104 |
| Mdck | 1.01E-05 |
| Ppb | 0.9638 |
| Vdss | 2.663 |
| Fu | 0.036 |
| Cyp1a2-inh | 0.95 |
| Cyp1a2-sub | 0.479 |
| Cyp2c19-inh | 0.697 |
| Cyp2c19-sub | 0.073 |
| Cl | 5.226 |
| T12 | 0.076 |
| H-ht | 0.268 |
| Dili | 0.897 |
| Roa | 0.593 |
| Fdamdd | 0.291 |
| Skinsen | 0.829 |
| Ec | 0.004 |
| Ei | 0.403 |
| Respiratory | 0.932 |
| Bcf | 2.719 |
| Igc50 | 4.799 |
| Lc50 | 5.497 |
| Lc50dm | 5.645 |
| Nr-ar | 0.181 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.388 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.485 |
| Nr-er-lbd | 0.113 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.85 |
| Sr-hse | 0.636 |
| Sr-mmp | 0.298 |
| Sr-p53 | 0.688 |
| Vol | 292.005 |
| Dense | 0.983 |
| Flex | 19 |
| Nstereo | 0.105 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.83 |
| Fsp3 | 1.979 |
| Mce-18 | 0.375 |
| Natural product-likeness | 35.636 |
| Alarm nmr | -2.042 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |